Computer Simulations of Molecules and Condensed Matter Contributor(s): Xin-Zheng Li & En-Ge Wang (Author) |
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ISBN: 9813230444 ISBN-13: 9789813230446 Publisher: World Scientific Publishing Company OUR PRICE: $96.90 Product Type: Hardcover Published: January 2018 |
Additional Information |
BISAC Categories: - Science | Physics - Condensed Matter - Science | Chemistry - Physical & Theoretical |
Dewey: 530.410 |
LCCN: 2017032699 |
Series: Peking University-World Scientific Advanced Physics |
Physical Information: 0.69" H x 6" W x 9" (1.20 lbs) 280 pages |
Descriptions, Reviews, Etc. |
Publisher Description: This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research. |